Hi, all: I was trying to use pcoupl= Parrinello-Rahman, pcouptype=anisotropic to do pressure coupling for anisotropic material (like crystal). It seems that I need six components for compressibility (xx yy zz xy yz xz). How do I get these six components before I do any MD simulation? Also, if the compressibility changes with temperature and pressure, how can we use a fixed value of compressibility to simulate a system that changes from one state to another? Or the compressibility is not so sensitive to temperature and pressure? Anyone has experience in using Parrinello-Rahman? Thanks in advance. Thanks, Shuangxing Dai
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